element(s): ['Br', 'F', 'K'] AFLOW prototype label: AB4C_tI24_140_b_l_c Parameter names: ['a', 'c/a', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0811', '2.0696913', '0.15099867', '0.12484525'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Br', 'F', 'K'] representative atom coordinates = [[0. 0.5 0.25 ] [0.15099867 0.65099867 0.12484525] [0. 0. 0. ]] spacegroup = 140 cell = [[6.0811, 0, 0], [0, 6.0811, 0], [0, 0, 12.586]] ========================================= Step Time Energy fmax BFGS: 0 10:56:11 102.797243 22.1337 BFGS: 1 10:56:11 85.506228 19.7935 BFGS: 2 10:56:12 69.941561 17.6253 BFGS: 3 10:56:12 55.982506 15.5970 BFGS: 4 10:56:13 45.197882 13.9539 BFGS: 5 10:56:13 36.958440 12.6378 BFGS: 6 10:56:14 30.491306 11.5592 BFGS: 7 10:56:15 25.286402 10.6580 BFGS: 8 10:56:15 21.000028 9.8927 BFGS: 9 10:56:15 17.394883 9.2380 BFGS: 10 10:56:16 14.301926 8.9513 BFGS: 11 10:56:16 11.608449 8.7552 BFGS: 12 10:56:17 9.228834 8.5703 BFGS: 13 10:56:17 7.099789 8.3948 BFGS: 14 10:56:17 5.174095 8.2265 BFGS: 15 10:56:18 3.415765 8.0643 BFGS: 16 10:56:18 1.797073 7.9073 BFGS: 17 10:56:19 0.296386 7.7548 BFGS: 18 10:56:19 -1.103380 7.6064 BFGS: 19 10:56:19 -2.415871 7.4618 BFGS: 20 10:56:19 -3.652103 7.3207 BFGS: 21 10:56:20 -4.821042 7.1825 BFGS: 22 10:56:20 -5.930195 7.0479 BFGS: 23 10:56:20 -6.985950 6.9155 BFGS: 24 10:56:21 -7.993960 6.7869 BFGS: 25 10:56:21 -8.958299 6.6639 BFGS: 26 10:56:22 -9.886006 6.5396 BFGS: 27 10:56:22 -10.776287 6.4183 BFGS: 28 10:56:22 -11.632051 6.3115 BFGS: 29 10:56:23 -12.455733 6.1955 BFGS: 30 10:56:23 -13.249848 6.0835 BFGS: 31 10:56:24 -14.015796 5.9735 BFGS: 32 10:56:25 -14.754853 5.8663 BFGS: 33 10:56:25 -15.468559 5.7619 BFGS: 34 10:56:25 -16.158304 5.6602 BFGS: 35 10:56:26 -16.825350 5.5612 BFGS: 36 10:56:27 -17.470851 5.4648 BFGS: 37 10:56:27 -18.095867 5.3709 BFGS: 38 10:56:28 -18.701374 5.2795 BFGS: 39 10:56:28 -19.288276 5.1906 BFGS: 40 10:56:28 -19.857413 5.1040 BFGS: 41 10:56:29 -20.409566 5.0191 BFGS: 42 10:56:29 -20.946219 4.9474 BFGS: 43 10:56:30 -21.467194 4.8673 BFGS: 44 10:56:30 -21.973231 4.7893 BFGS: 45 10:56:31 -22.465012 4.7158 BFGS: 46 10:56:31 -22.942906 4.6418 BFGS: 47 10:56:32 -23.407689 4.5718 BFGS: 48 10:56:32 -23.859725 4.5016 BFGS: 49 10:56:33 -24.299569 4.4332 BFGS: 50 10:56:34 -24.727685 4.3666 BFGS: 51 10:56:35 -25.144515 4.3018 BFGS: 52 10:56:35 -25.550477 4.2386 BFGS: 53 10:56:36 -25.945973 4.1771 BFGS: 54 10:56:36 -26.331385 4.1171 BFGS: 55 10:56:37 -26.707077 4.0586 BFGS: 56 10:56:38 -27.073397 4.0016 BFGS: 57 10:56:38 -27.430676 3.9460 BFGS: 58 10:56:39 -27.779235 3.8917 BFGS: 59 10:56:39 -28.119412 3.8401 BFGS: 60 10:56:40 -28.451433 3.7883 BFGS: 61 10:56:41 -28.775608 3.7377 BFGS: 62 10:56:41 -29.092204 3.6883 BFGS: 63 10:56:42 -29.401476 3.6401 BFGS: 64 10:56:43 -29.703668 3.5929 BFGS: 65 10:56:44 -29.999015 3.5468 BFGS: 66 10:56:44 -30.287743 3.5018 BFGS: 67 10:56:45 -30.570067 3.4577 BFGS: 68 10:56:46 -30.846194 3.4146 BFGS: 69 10:56:46 -31.116324 3.3724 BFGS: 70 10:56:47 -31.380648 3.3311 BFGS: 71 10:56:48 -31.639351 3.2906 BFGS: 72 10:56:49 -31.892609 3.2510 BFGS: 73 10:56:49 -32.140593 3.2123 BFGS: 74 10:56:50 -32.383467 3.1743 BFGS: 75 10:56:51 -32.621388 3.1371 BFGS: 76 10:56:52 -32.854508 3.1006 BFGS: 77 10:56:52 -33.082974 3.0648 BFGS: 78 10:56:53 -33.306928 3.0297 BFGS: 79 10:56:54 -33.526505 2.9954 BFGS: 80 10:56:55 -33.741837 2.9616 BFGS: 81 10:56:55 -33.953050 2.9286 BFGS: 82 10:56:56 -34.160267 2.8961 BFGS: 83 10:56:57 -34.363606 2.8643 BFGS: 84 10:56:58 -34.563182 2.8331 BFGS: 85 10:56:58 -34.759104 2.8024 BFGS: 86 10:56:59 -34.951480 2.7724 BFGS: 87 10:57:00 -35.140412 2.7428 BFGS: 88 10:57:00 -35.326018 2.7178 BFGS: 89 10:57:02 -35.508708 2.6918 BFGS: 90 10:57:02 -35.688203 2.6638 BFGS: 91 10:57:03 -35.864601 2.6364 BFGS: 92 10:57:04 -36.037994 2.6093 BFGS: 93 10:57:05 -36.208472 2.5827 BFGS: 94 10:57:05 -36.376120 2.5566 BFGS: 95 10:57:06 -36.541021 2.5309 BFGS: 96 10:57:06 -36.703254 2.5056 BFGS: 97 10:57:07 -36.862896 2.4808 BFGS: 98 10:57:07 -37.020019 2.4564 BFGS: 99 10:57:08 -37.174696 2.4324 BFGS: 100 10:57:09 -37.326995 2.4087 BFGS: 101 10:57:10 -37.476982 2.3855 BFGS: 102 10:57:10 -37.624721 2.3627 BFGS: 103 10:57:11 -37.770275 2.3402 BFGS: 104 10:57:11 -37.913703 2.3182 BFGS: 105 10:57:12 -38.055063 2.2964 BFGS: 106 10:57:13 -38.194411 2.2751 BFGS: 107 10:57:14 -38.331800 2.2540 BFGS: 108 10:57:15 -38.467283 2.2333 BFGS: 109 10:57:16 -38.600911 2.2130 BFGS: 110 10:57:16 -38.732732 2.1929 BFGS: 111 10:57:17 -38.862792 2.1732 BFGS: 112 10:57:18 -38.991139 2.1537 BFGS: 113 10:57:18 -39.117813 2.1345 BFGS: 114 10:57:19 -39.242858 2.1156 BFGS: 115 10:57:20 -39.366316 2.0970 BFGS: 116 10:57:20 -39.488226 2.0786 BFGS: 117 10:57:21 -39.608625 2.0605 BFGS: 118 10:57:21 -39.727551 2.0427 BFGS: 119 10:57:22 -39.845340 2.0318 BFGS: 120 10:57:22 -39.962003 2.0140 BFGS: 121 10:57:23 -40.077237 1.9964 BFGS: 122 10:57:24 -40.191073 1.9790 BFGS: 123 10:57:24 -40.303553 1.9619 BFGS: 124 10:57:25 -40.414709 1.9449 BFGS: 125 10:57:25 -40.524572 1.9281 BFGS: 126 10:57:26 -40.633174 1.9115 BFGS: 127 10:57:27 -40.740544 1.8951 BFGS: 128 10:57:27 -40.846710 1.8788 BFGS: 129 10:57:28 -40.951697 1.8628 BFGS: 130 10:57:28 -41.055530 1.8468 BFGS: 131 10:57:29 -41.158234 1.8311 BFGS: 132 10:57:30 -41.259832 1.8154 BFGS: 133 10:57:30 -41.360345 1.7999 BFGS: 134 10:57:30 -41.459795 1.7846 BFGS: 135 10:57:31 -41.558202 1.7693 BFGS: 136 10:57:31 -41.655584 1.7542 BFGS: 137 10:57:32 -41.751960 1.7392 BFGS: 138 10:57:32 -41.847347 1.7243 BFGS: 139 10:57:33 -41.941762 1.7094 BFGS: 140 10:57:33 -42.035220 1.6947 BFGS: 141 10:57:34 -42.127735 1.6801 BFGS: 142 10:57:34 -42.219323 1.6655 BFGS: 143 10:57:35 -42.310043 1.6612 BFGS: 144 10:57:35 -42.400374 1.6467 BFGS: 145 10:57:36 -42.489797 1.6322 BFGS: 146 10:57:36 -42.578326 1.6177 BFGS: 147 10:57:37 -42.665972 1.6033 BFGS: 148 10:57:37 -42.752749 1.5890 BFGS: 149 10:57:37 -42.838666 1.5747 BFGS: 150 10:57:38 -42.923736 1.5605 BFGS: 151 10:57:38 -43.007968 1.5463 BFGS: 152 10:57:39 -43.091373 1.5321 BFGS: 153 10:57:39 -43.173959 1.5180 BFGS: 154 10:57:40 -43.255736 1.5039 BFGS: 155 10:57:40 -43.336713 1.4899 BFGS: 156 10:57:41 -43.416897 1.4760 BFGS: 157 10:57:41 -43.496297 1.4620 BFGS: 158 10:57:42 -43.574920 1.4481 BFGS: 159 10:57:42 -43.652774 1.4343 BFGS: 160 10:57:43 -43.729865 1.4204 BFGS: 161 10:57:43 -43.806201 1.4067 BFGS: 162 10:57:44 -43.881788 1.3929 BFGS: 163 10:57:44 -43.956631 1.3792 BFGS: 164 10:57:45 -44.030738 1.3655 BFGS: 165 10:57:45 -44.104115 1.3519 BFGS: 166 10:57:45 -44.176766 1.3383 BFGS: 167 10:57:45 -44.248697 1.3247 BFGS: 168 10:57:45 -44.319914 1.3112 BFGS: 169 10:57:46 -44.390422 1.2977 BFGS: 170 10:57:46 -44.460227 1.2843 BFGS: 171 10:57:47 -44.529332 1.2709 BFGS: 172 10:57:47 -44.597743 1.2575 BFGS: 173 10:57:47 -44.665464 1.2442 BFGS: 174 10:57:47 -44.732500 1.2309 BFGS: 175 10:57:47 -44.798855 1.2176 BFGS: 176 10:57:47 -44.864534 1.2044 BFGS: 177 10:57:47 -44.929541 1.1912 BFGS: 178 10:57:47 -44.993881 1.1781 BFGS: 179 10:57:47 -45.057557 1.1650 BFGS: 180 10:57:48 -45.120573 1.1520 BFGS: 181 10:57:48 -45.182933 1.1390 BFGS: 182 10:57:48 -45.244642 1.1260 BFGS: 183 10:57:48 -45.305702 1.1131 BFGS: 184 10:57:49 -45.366118 1.1002 BFGS: 185 10:57:49 -45.425894 1.0874 BFGS: 186 10:57:50 -45.485033 1.0746 BFGS: 187 10:57:50 -45.543538 1.0619 BFGS: 188 10:57:50 -45.601554 1.0533 BFGS: 189 10:57:51 -45.659041 1.0406 BFGS: 190 10:57:51 -45.715884 1.0278 BFGS: 191 10:57:51 -45.772087 1.0151 BFGS: 192 10:57:52 -45.827657 1.0025 BFGS: 193 10:57:52 -45.882597 0.9899 BFGS: 194 10:57:53 -45.936912 0.9774 BFGS: 195 10:57:53 -45.990608 0.9649 BFGS: 196 10:57:54 -46.043688 0.9525 BFGS: 197 10:57:54 -46.096157 0.9401 BFGS: 198 10:57:55 -46.148018 0.9278 BFGS: 199 10:57:55 -46.199276 0.9156 BFGS: 200 10:57:56 -46.249934 0.9034 BFGS: 201 10:57:56 -46.299996 0.8913 BFGS: 202 10:57:57 -46.349467 0.8793 BFGS: 203 10:57:58 -46.398348 0.8673 BFGS: 204 10:57:58 -46.446645 0.8554 BFGS: 205 10:57:59 -46.494359 0.8436 BFGS: 206 10:57:59 -46.541496 0.8319 BFGS: 207 10:57:59 -46.588057 0.8202 BFGS: 208 10:58:00 -46.634047 0.8086 BFGS: 209 10:58:00 -46.679467 0.7971 BFGS: 210 10:58:01 -46.724322 0.7856 BFGS: 211 10:58:01 -46.768613 0.7742 BFGS: 212 10:58:01 -46.812346 0.7629 BFGS: 213 10:58:02 -46.855521 0.7517 BFGS: 214 10:58:02 -46.898143 0.7405 BFGS: 215 10:58:03 -46.940214 0.7294 BFGS: 216 10:58:03 -46.981736 0.7184 BFGS: 217 10:58:03 -47.022713 0.7074 BFGS: 218 10:58:04 -47.063147 0.6965 BFGS: 219 10:58:04 -47.103041 0.6857 BFGS: 220 10:58:04 -47.142398 0.6750 BFGS: 221 10:58:05 -47.181219 0.6643 BFGS: 222 10:58:05 -47.219508 0.6537 BFGS: 223 10:58:06 -47.257267 0.6432 BFGS: 224 10:58:06 -47.294499 0.6327 BFGS: 225 10:58:07 -47.331205 0.6224 BFGS: 226 10:58:07 -47.367464 0.6184 BFGS: 227 10:58:07 -47.403372 0.6078 BFGS: 228 10:58:08 -47.438745 0.5965 BFGS: 229 10:58:08 -47.473774 0.5931 BFGS: 230 10:58:08 -47.508300 0.5822 BFGS: 231 10:58:09 -47.542298 0.5715 BFGS: 232 10:58:09 -47.575771 0.5610 BFGS: 233 10:58:10 -47.608721 0.5505 BFGS: 234 10:58:10 -47.641150 0.5402 BFGS: 235 10:58:11 -47.673063 0.5300 BFGS: 236 10:58:11 -47.704460 0.5199 BFGS: 237 10:58:11 -47.735345 0.5099 BFGS: 238 10:58:12 -47.765719 0.5000 BFGS: 239 10:58:12 -47.795586 0.4902 BFGS: 240 10:58:13 -47.824947 0.4805 BFGS: 241 10:58:13 -47.853806 0.4709 BFGS: 242 10:58:14 -47.882164 0.4613 BFGS: 243 10:58:14 -47.910037 0.4528 BFGS: 244 10:58:14 -47.937427 0.4433 BFGS: 245 10:58:15 -47.964322 0.4340 BFGS: 246 10:58:15 -47.990726 0.4247 BFGS: 247 10:58:15 -48.016639 0.4156 BFGS: 248 10:58:16 -48.042064 0.4065 BFGS: 249 10:58:16 -48.067003 0.3975 BFGS: 250 10:58:16 -48.091459 0.3886 BFGS: 251 10:58:17 -48.115433 0.3798 BFGS: 252 10:58:17 -48.138927 0.3710 BFGS: 253 10:58:17 -48.161945 0.3623 BFGS: 254 10:58:18 -48.184486 0.3537 BFGS: 255 10:58:18 -48.206555 0.3452 BFGS: 256 10:58:18 -48.228151 0.3367 BFGS: 257 10:58:19 -48.249279 0.3283 BFGS: 258 10:58:19 -48.269938 0.3200 BFGS: 259 10:58:19 -48.290132 0.3133 BFGS: 260 10:58:20 -48.309861 0.3089 BFGS: 261 10:58:20 -48.329129 0.3045 BFGS: 262 10:58:20 -48.347936 0.3000 BFGS: 263 10:58:21 -48.366284 0.2955 BFGS: 264 10:58:21 -48.384175 0.2909 BFGS: 265 10:58:21 -48.401610 0.2862 BFGS: 266 10:58:22 -48.418592 0.2815 BFGS: 267 10:58:22 -48.435122 0.2767 BFGS: 268 10:58:22 -48.451201 0.2718 BFGS: 269 10:58:23 -48.466831 0.2669 BFGS: 270 10:58:23 -48.482013 0.2619 BFGS: 271 10:58:23 -48.496749 0.2569 BFGS: 272 10:58:24 -48.511041 0.2518 BFGS: 273 10:58:24 -48.524889 0.2466 BFGS: 274 10:58:24 -48.538296 0.2414 BFGS: 275 10:58:25 -48.551262 0.2361 BFGS: 276 10:58:25 -48.563789 0.2308 BFGS: 277 10:58:25 -48.575878 0.2254 BFGS: 278 10:58:26 -48.587530 0.2199 BFGS: 279 10:58:26 -48.598747 0.2144 BFGS: 280 10:58:26 -48.609530 0.2088 BFGS: 281 10:58:27 -48.619880 0.2031 BFGS: 282 10:58:27 -48.629798 0.1974 BFGS: 283 10:58:27 -48.639285 0.1916 BFGS: 284 10:58:28 -48.648343 0.1857 BFGS: 285 10:58:28 -48.656972 0.1798 BFGS: 286 10:58:28 -48.665173 0.1738 BFGS: 287 10:58:29 -48.672948 0.1678 BFGS: 288 10:58:29 -48.680296 0.1616 BFGS: 289 10:58:30 -48.687220 0.1554 BFGS: 290 10:58:30 -48.693720 0.1492 BFGS: 291 10:58:30 -48.699797 0.1428 BFGS: 292 10:58:31 -48.705451 0.1364 BFGS: 293 10:58:31 -48.710683 0.1299 BFGS: 294 10:58:32 -48.715494 0.1233 BFGS: 295 10:58:32 -48.719884 0.1167 BFGS: 296 10:58:32 -48.723855 0.1099 BFGS: 297 10:58:33 -48.727406 0.1030 BFGS: 298 10:58:33 -48.730539 0.0961 BFGS: 299 10:58:33 -48.733254 0.0890 BFGS: 300 10:58:34 -48.735552 0.0817 BFGS: 301 10:58:34 -48.737435 0.0743 BFGS: 302 10:58:34 -48.738905 0.0667 BFGS: 303 10:58:35 -48.739969 0.0589 BFGS: 304 10:58:35 -48.740642 0.0506 BFGS: 305 10:58:35 -48.740964 0.0428 BFGS: 306 10:58:35 -48.741156 0.0396 BFGS: 307 10:58:35 -48.742203 0.0297 BFGS: 308 10:58:35 -48.743875 0.0250 BFGS: 309 10:58:36 -48.746539 0.0197 BFGS: 310 10:58:36 -48.747813 0.0209 BFGS: 311 10:58:37 -48.748734 0.0225 BFGS: 312 10:58:37 -48.749366 0.0223 BFGS: 313 10:58:38 -48.749718 0.0213 BFGS: 314 10:58:38 -48.749827 0.0205 BFGS: 315 10:58:38 -48.749933 0.0223 BFGS: 316 10:58:39 -48.750301 0.0292 BFGS: 317 10:58:39 -48.750912 0.0442 BFGS: 318 10:58:39 -48.752029 0.0717 BFGS: 319 10:58:40 -48.753648 0.0999 BFGS: 320 10:58:40 -48.755562 0.1143 BFGS: 321 10:58:40 -48.757810 0.1158 BFGS: 322 10:58:41 -48.760723 0.1047 BFGS: 323 10:58:41 -48.764441 0.0711 BFGS: 324 10:58:41 -48.766304 0.0237 BFGS: 325 10:58:42 -48.766753 0.0110 BFGS: 326 10:58:42 -48.767010 0.0013 BFGS: 327 10:58:43 -48.767013 0.0005 BFGS: 328 10:58:43 -48.767013 0.0001 BFGS: 329 10:58:43 -48.767013 0.0000 BFGS: 330 10:58:44 -48.767013 0.0000 BFGS: 331 10:58:44 -48.767013 0.0000 Minimization converged after 331 steps. Maximum force component: 2.005998680458019e-09 eV/Angstrom Maximum stress component: 1.792942098675739e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Br', 'Br', 'Br', 'Br', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'K', 'K', 'K', 'K'] basis = [[1.44906539e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.00000000e+00 2.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [2.50000001e-01 7.50000001e-01 7.13806260e-02] [7.49999999e-01 2.49999999e-01 7.13806260e-02] [2.49999999e-01 2.50000001e-01 7.13806260e-02] [7.50000001e-01 7.49999999e-01 7.13806260e-02] [7.49999999e-01 7.50000001e-01 4.28619374e-01] [2.50000001e-01 2.49999999e-01 4.28619374e-01] [7.50000001e-01 2.50000001e-01 4.28619374e-01] [2.49999999e-01 7.49999999e-01 4.28619374e-01] [7.50000001e-01 2.50000001e-01 5.71380626e-01] [2.49999999e-01 7.49999999e-01 5.71380626e-01] [7.49999999e-01 7.50000001e-01 5.71380626e-01] [2.50000001e-01 2.49999999e-01 5.71380626e-01] [2.49999999e-01 2.50000001e-01 9.28619374e-01] [7.50000001e-01 7.49999999e-01 9.28619374e-01] [2.50000001e-01 7.50000001e-01 9.28619374e-01] [7.49999999e-01 2.49999999e-01 9.28619374e-01] [1.24226749e-66 1.00000000e+00 2.40307174e-48] [0.00000000e+00 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[6.210537450160648, -2.2066088822200314e-35, -1.1683542222349448e-30], [-3.0293902099343975e-35, 6.210537450160599, 4.598435007183825e-16], [-2.39472430641132e-30, 1.0391885404399052e-15, 20.500594465587973]]) forces = [[-1.91376961e-32 3.34909681e-32 1.89517002e-31] [ 9.56884804e-33 1.67454841e-32 1.26344668e-31] [-1.19610600e-32 1.91376961e-32 -3.15861670e-32] [ 1.43532721e-32 1.91376961e-32 1.57930835e-31] [-4.64778682e-10 -4.64778682e-10 2.00599868e-09] [ 4.64778682e-10 4.64778682e-10 2.00599868e-09] [ 4.64778682e-10 -4.64778682e-10 2.00599868e-09] [-4.64778682e-10 4.64778682e-10 2.00599868e-09] [ 4.64778682e-10 -4.64778682e-10 -2.00599868e-09] [-4.64778682e-10 4.64778682e-10 -2.00599868e-09] [-4.64778682e-10 -4.64778682e-10 -2.00599868e-09] [ 4.64778682e-10 4.64778682e-10 -2.00599868e-09] [-4.64778682e-10 -4.64778682e-10 2.00599868e-09] [ 4.64778682e-10 4.64778682e-10 2.00599868e-09] [ 4.64778682e-10 -4.64778682e-10 2.00599868e-09] [-4.64778682e-10 4.64778682e-10 2.00599868e-09] [ 4.64778682e-10 -4.64778682e-10 -2.00599868e-09] [-4.64778682e-10 4.64778682e-10 -2.00599868e-09] [-4.64778682e-10 -4.64778682e-10 -2.00599868e-09] [ 4.64778682e-10 4.64778682e-10 -2.00599868e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 1.79294210e-10 1.79294210e-10 1.17907353e-10 4.16403982e-26 -3.87244231e-34 -2.27901850e-49] energy per atom = -2.031958880756012 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB4C_tI24_140_b_l_c, while relaxed is AB4C_tP6_123_a_i_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.